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Predicting the dissolution rate of borosilicate glasses using QSPR analysis based on molecular dynamics simulations
Author(s) -
Du Jincheng,
Lu Xiaonan,
Gin Stéphane,
Delaye JeanMarc,
Deng Lu,
Taron Melanie,
Bisbrouck Nicolas,
Bauchy Mathieu,
Vienna John D.
Publication year - 2021
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.17857
Subject(s) - borosilicate glass , dissolution , quantitative structure–activity relationship , molecular dynamics , aluminosilicate , chemistry , materials science , thermodynamics , chemical physics , computational chemistry , stereochemistry , organic chemistry , physics , catalysis
Quantitative Structure Property Relationship (QSPR) analysis based on molecular dynamics (MD) simulations is a promising approach for establishing the composition‐property relationships of glasses and other materials with complex structures. A series of 20 borosilicate, aluminosilicate, and boroaluminosilicate glasses have been modeled using MD simulations with recently developed effective potentials. Short‐ and medium‐range structures of these glasses were analyzed and, based on the structural information, QSPR analysis of the initial dissolution rates ( r 0 ) of these glasses that were measured at 90°C and pH 9 by using various structural descriptors such as percentage of bridging oxygen species, network connectivity, and average ring size. The structural descriptor, F net , which contains both energetic information such as single bond strength and structural information such as cation coordination number and Q n distribution, was also used. It was found that while the overall network connectivity, average ring size and F net provide reasonable correlations with r 0 of studied glasses, F net gives the best correlation among the descriptors. For glasses that show incongruent dissolution, it was found that modification of glass compositions to account for preferential release of modifier cations is necessary to achieve best correlations. The findings were discussed with results of recent studies on evaluating the compositional dependence of glass dissolution behavior using the topological‐constraints‐based models.